CID 164814576

C42H50IrNO3- — CID 164814576

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2c1)C(C)(C)c1ccc(CC(C)C)c2oc4ccnc-3c4c12.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-16(2)12-19-8-9-22-25-26-24(31-28(19)25)10-11-30-27(26)21-14-18-7-6-17(3)13-20(18)15-23(21)29(22,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCFMWWXWIJOTFPN-DZTQYQPZSA-N
MW809.08 g/mol
LogP11.61
Rot. Bonds9

About CID 164814576

CID 164814576 (PubChem CID 164814576) has the molecular formula C42H50IrNO3- and a molecular weight of 809.08 g/mol.

Molecular Properties

Compound NameCID 164814576
PubChem CID164814576
Molecular FormulaC42H50IrNO3-
Molecular Weight809.08 g/mol
Exact Mass809.34
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2c1)C(C)(C)c1ccc(CC(C)C)c2oc4ccnc-3c4c12.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-16(2)12-19-8-9-22-25-26-24(31-28(19)25)10-11-30-27(26)21-14-18-7-6-17(3)13-20(18)15-23(21)29(22,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCFMWWXWIJOTFPN-DZTQYQPZSA-N
XLogP11.61
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164814896
CID 164814896
CID 164815161
CID 164815161
CID 164814953
CID 164814953
CID 176881043
CID 176881043
CID 164748402
CID 164748402
CID 164814725
CID 164814725
CID 164815506
CID 164815506
CID 164748406
CID 164748406
CID 166496784
CID 166496784
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;dimethyl-[3-[8-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridin-1-yl]-4H-naphthalen-4-id-1-yl]-phenylgermane;iridium
CID 170932078
CID 164749089
CID 164749089

Frequently Asked Questions

What is the IUPAC name of CID 164814576?
The IUPAC name of CID 164814576 (CID 164814576) is not available.
What is the SMILES notation for CID 164814576?
The canonical SMILES for CID 164814576 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2c1)C(C)(C)c1ccc(CC(C)C)c2oc4ccnc-3c4c12.[Ir].
What is the InChIKey of CID 164814576?
The InChIKey is CFMWWXWIJOTFPN-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H26NO.C13H24O2.Ir/c1-16(2)12-19-8-9-22-25-26-24(31-28(19)25)10-11-30-27(26)21-14-18-7-6-17(3)13-20(18)15-23(21)29(22,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15-16H,12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814576?
CID 164814576 has a molecular weight of 809.08 g/mol, XLogP of 11.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814576 is sourced from PubChem (CID 164814576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).